N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide

C21H31ClN4O5 — CID 54643188

IUPACN-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
SMILESO=C(CN1CCOCC1)NCC[C@H]1CC[C@H](NC(=O)Nc2ccc(Cl)cc2)[C@@H](CO)O1
InChIInChI=1S/C21H31ClN4O5/c22-15-1-3-16(4-2-15)24-21(29)25-18-6-5-17(31-19(18)14-27)7-8-23-20(28)13-26-9-11-30-12-10-26/h1-4,17-19,27H,5-14H2,(H,23,28)(H2,24,25,29)/t17-,18+,19-/m1/s1
InChIKeyCDAPRJALLOAWBI-CEXWTWQISA-N
MW454.96 g/mol
LogP1.21
Rot. Bonds8

About N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide

N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide (PubChem CID 54643188) has the molecular formula C21H31ClN4O5 and a molecular weight of 454.96 g/mol. Its IUPAC name is N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
PubChem CID54643188
Molecular FormulaC21H31ClN4O5
Molecular Weight454.96 g/mol
Exact Mass454.20
IUPAC NameN-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
SMILESO=C(CN1CCOCC1)NCC[C@H]1CC[C@H](NC(=O)Nc2ccc(Cl)cc2)[C@@H](CO)O1
InChIInChI=1S/C21H31ClN4O5/c22-15-1-3-16(4-2-15)24-21(29)25-18-6-5-17(31-19(18)14-27)7-8-23-20(28)13-26-9-11-30-12-10-26/h1-4,17-19,27H,5-14H2,(H,23,28)(H2,24,25,29)/t17-,18+,19-/m1/s1
InChIKeyCDAPRJALLOAWBI-CEXWTWQISA-N
XLogP1.21
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
CID 54643355
N-[2-[(2S,5S,6R)-5-[(4-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
CID 54643354
N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
CID 54639223
N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)carbamoylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
CID 54641809
N-[2-[(2S,5R,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-piperidin-1-ylpropanamide
CID 54642216
N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
CID 54638528
N-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide
CID 54644789
N-[2-[(2R,5S,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
CID 54642077
N-[2-[(2R,5R,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
CID 54642319
N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-(dimethylamino)acetamide
CID 54642832
N-[(2S,3S,6R)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide
CID 54645178
N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
CID 54643380

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide (CID 54643188) is N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide is O=C(CN1CCOCC1)NCC[C@H]1CC[C@H](NC(=O)Nc2ccc(Cl)cc2)[C@@H](CO)O1.
What is the InChIKey of N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide?
The InChIKey is CDAPRJALLOAWBI-CEXWTWQISA-N. The full InChI is InChI=1S/C21H31ClN4O5/c22-15-1-3-16(4-2-15)24-21(29)25-18-6-5-17(31-19(18)14-27)7-8-23-20(28)13-26-9-11-30-12-10-26/h1-4,17-19,27H,5-14H2,(H,23,28)(H2,24,25,29)/t17-,18+,19-/m1/s1.
What are the key properties of N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide?
N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide has a molecular weight of 454.96 g/mol, XLogP of 1.21, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 54643188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).